(3S,4S)-8-[5-[2-chloro-3-(1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C22H24ClN5OS2 — CID 163954604

IUPAC(3S,4S)-8-[5-[2-chloro-3-(1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cscn5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C22H24ClN5OS2/c1-14-21(24)22(12-29-14)5-7-28(8-6-22)18-9-26-19(10-25-18)31-17-4-2-3-15(20(17)23)16-11-30-13-27-16/h2-4,9-11,13-14,21H,5-8,12,24H2,1H3/t14-,21+/m0/s1
InChIKeySCGKLTRDEOTFBT-LHSJRXKWSA-N
MW474.06 g/mol
LogP4.74
Rot. Bonds4

About (3S,4S)-8-[5-[2-chloro-3-(1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[5-[2-chloro-3-(1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 163954604) has the molecular formula C22H24ClN5OS2 and a molecular weight of 474.06 g/mol. Its IUPAC name is (3S,4S)-8-[5-[2-chloro-3-(1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[5-[2-chloro-3-(1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID163954604
Molecular FormulaC22H24ClN5OS2
Molecular Weight474.06 g/mol
Exact Mass473.11
IUPAC Name(3S,4S)-8-[5-[2-chloro-3-(1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cscn5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C22H24ClN5OS2/c1-14-21(24)22(12-29-14)5-7-28(8-6-22)18-9-26-19(10-25-18)31-17-4-2-3-15(20(17)23)16-11-30-13-27-16/h2-4,9-11,13-14,21H,5-8,12,24H2,1H3/t14-,21+/m0/s1
InChIKeySCGKLTRDEOTFBT-LHSJRXKWSA-N
XLogP4.74
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.06
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-8-[5-[2-chloro-3-(1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-[2-chloro-3-(1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[5-[2-chloro-3-(1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 163954604) is (3S,4S)-8-[5-[2-chloro-3-(1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[5-[2-chloro-3-(1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[5-[2-chloro-3-(1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cscn5)c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[5-[2-chloro-3-(1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is SCGKLTRDEOTFBT-LHSJRXKWSA-N. The full InChI is InChI=1S/C22H24ClN5OS2/c1-14-21(24)22(12-29-14)5-7-28(8-6-22)18-9-26-19(10-25-18)31-17-4-2-3-15(20(17)23)16-11-30-13-27-16/h2-4,9-11,13-14,21H,5-8,12,24H2,1H3/t14-,21+/m0/s1.
What are the key properties of (3S,4S)-8-[5-[2-chloro-3-(1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-[2-chloro-3-(1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 474.06 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[5-[2-chloro-3-(1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 163954604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).